[3,5-Bis(pyrrolidin-1-ylcarbonyl)phenyl]amine , CAS No.85236-70-0

CAS: 85236-70-0 Cat. No.: B1055503 PubChem CID: 847921

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCN(C1)C(=O)C2=CC(=CC(=C2)N)C(=O)N3CCCC3
• IUPAC Name: [3-amino-5-(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
• InChIKey: WKYXZZIRFDZAPJ-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3O2/c17-14-10-12(15(20)18-5-1-2-6-18)9-13(11-14)16(21)19-7-3-4-8-19/h9-11H,1-8,17H2
• Isómeros SMILES: C1CCN(C1)C(=O)C2=CC(=CC(=C2)N)C(=O)N3CCCC3
• PubChem CID: 847921

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Benzamides N-acylpyrrolidines Benzoyl derivatives Aniline and substituted anilines Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzamide - Benzamide - Benzoyl - N-acylpyrrolidine - Aniline or substituted anilines - Pyrrolidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Primary amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 287.360 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 287.163 Da
• Monoisotopic Mass: 287.163 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 364.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1